PubChemLite - 98051-86-6 (C60H100N2O6S2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OCCCNC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)NCCCOC(=O)CCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C60H100N2O6S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-47-57(63)67-51-41-49-61-59(65)53-43-37-39-45-55(53)69-70-56-46-40-38-44-54(56)60(66)62-50-42-52-68-58(64)48-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-40,43-46H,3-36,41-42,47-52H2,1-2H3,(H,61,65)(H,62,66)

InChIKey

CHWMYLAYPFZUSV-UHFFFAOYSA-N

Compound name

3-[[2-[[2-(3-icosanoyloxypropylcarbamoyl)phenyl]disulfanyl]benzoyl]amino]propyl icosanoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1009.7096	338.2
[M+Na]+	1031.6915	343.4
[M-H]-	1007.6950	320.8
[M+NH4]+	1026.7361	342.2
[M+K]+	1047.6655	347.1
[M+H-H2O]+	991.69956	338.2
[M+HCOO]-	1053.7005	336.6
[M+CH3COO]-	1067.7162	334.2
[M+Na-2H]-	1029.6770	314.1
[M]+	1008.7018	337.6
[M]-	1008.7028	337.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1009.7096

338.2

[M+Na]+

1031.6915

343.4

[M-H]-

1007.6950

320.8

[M+NH4]+

1026.7361

342.2

[M+K]+

1047.6655

347.1

[M+H-H2O]+

991.69956

338.2

[M+HCOO]-

1053.7005

336.6

[M+CH3COO]-

1067.7162

334.2

[M+Na-2H]-

1029.6770

314.1

[M]+

1008.7018

337.6

[M]-

1008.7028

337.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

98051-86-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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